| Modeling and simulation in tribology across scales: An overview AI Vakis, VA Yastrebov, J Scheibert, L Nicola, D Dini, C Minfray, ... Tribology International 125, 169-199, 2018 | 464 | 2018 |
| UItra-low friction and edge-pinning effect in large-lattice-mismatch van der Waals heterostructures M Liao, P Nicolini, L Du, J Yuan, S Wang, H Yu, J Tang, P Cheng, ... Nature Materials 21 (1), 47-53, 2022 | 130 | 2022 |
| Nanoscale frictional properties of ordered and disordered MoS2 E Serpini, A Rota, S Valeri, E Ukraintsev, B Rezek, T Polcar, P Nicolini Tribology International 136, 67-74, 2019 | 47 | 2019 |
| A comparison of empirical potentials for sliding simulations of MoS2 P Nicolini, T Polcar Computational Materials Science 115, 158-169, 2016 | 45 | 2016 |
| Toward quantitative estimates of binding affinities for protein–ligand systems involving large inhibitor compounds: A steered molecular dynamics simulation route P Nicolini, D Frezzato, C Gellini, M Bizzarri, R Chelli Journal of computational chemistry 34 (18), 1561-1576, 2013 | 43 | 2013 |
| Structural ordering of molybdenum disulfide studied via reactive molecular dynamics simulations P Nicolini, R Capozza, P Restuccia, T Polcar ACS applied materials & interfaces 10 (10), 8937-8946, 2018 | 39 | 2018 |
| On the lubricity of transition metal dichalcogenides: an ab initio study BJ Irving, P Nicolini, T Polcar Nanoscale 9 (17), 5597-5607, 2017 | 39 | 2017 |
| Exploiting configurational freezing in nonequilibrium Monte Carlo simulations P Nicolini, D Frezzato, R Chelli Journal of Chemical Theory and Computation 7 (3), 582-593, 2011 | 35 | 2011 |
| Superlubricity achieved for commensurate sliding: MoS2 frictional anisotropy in silico VEP Claerbout, T Polcar, P Nicolini Computational Materials Science 163, 17-23, 2019 | 29 | 2019 |
| Atomic-scale design of friction and energy dissipation A Cammarata, P Nicolini, K Simonovic, E Ukraintsev, T Polcar Physical Review B 99 (9), 094309, 2019 | 27 | 2019 |
| Atomic-scale design protocols toward energy, electronic, catalysis, and sensing applications F Belviso, VEP Claerbout, A Comas-Vives, NS Dalal, FR Fan, A Filippetti, ... Inorganic chemistry 58 (22), 14939-14980, 2019 | 25 | 2019 |
| Hummer and Szabo-like potential of mean force estimator for bidirectional nonequilibrium pulling experiments/simulations P Nicolini, P Procacci, R Chelli The Journal of Physical Chemistry B 114 (29), 9546-9554, 2010 | 21 | 2010 |
| Improving fast-switching free energy estimates by dynamical freezing P Nicolini, R Chelli Physical Review E 80 (4), 041124, 2009 | 21 | 2009 |
| Shortcomings of the standard Lennard–Jones dispersion term in water models, studied with force matching P Nicolini, E Guàrdia, M Masia The Journal of Chemical Physics 139 (18), 2013 | 15 | 2013 |
| Features in chemical kinetics. II. A self-emerging definition of slow manifolds P Nicolini, D Frezzato The Journal of chemical physics 138 (23), 2013 | 15 | 2013 |
| Features in chemical kinetics. I. Signatures of self-emerging dimensional reduction from a general format of the evolution law P Nicolini, D Frezzato The Journal of chemical physics 138 (23), 2013 | 14 | 2013 |
| New Reactive Force Field for Simulations of MoS2 Crystallization I Ponomarev, T Polcar, P Nicolini The Journal of Physical Chemistry C 126 (22), 9475-9481, 2022 | 11 | 2022 |
| The force matching approach to multiscale simulations: Merits, shortcomings, and future perspectives M Masia, E Guardia, P Nicolini International journal of quantum chemistry 114 (16), 1036-1040, 2014 | 10 | 2014 |
| Exploring Nanoscale Lubrication Mechanisms of Multilayer MoS2 During Sliding: The Effect of Humidity VEP Claerbout, P Nicolini, T Polcar Frontiers in chemistry 9, 684441, 2021 | 9 | 2021 |
| Tribological properties of V2O5 studied via reactive molecular dynamics simulations I Ponomarev, T Polcar, P Nicolini Tribology International 154, 106750, 2021 | 8 | 2021 |
